(4S)-N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide

C15H20N4OS2 — CID 96563295

IUPAC(4S)-N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
SMILESCN(C)c1ncc(CNC(=O)[C@H]2SCCc3sccc32)n1C
InChIInChI=1S/C15H20N4OS2/c1-18(2)15-17-9-10(19(15)3)8-16-14(20)13-11-4-6-21-12(11)5-7-22-13/h4,6,9,13H,5,7-8H2,1-3H3,(H,16,20)/t13-/m0/s1
InChIKeyVXCSWFWTCOZUPL-ZDUSSCGKSA-N
MW336.49 g/mol
LogP2.19
Rot. Bonds4

About (4S)-N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide

(4S)-N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide (PubChem CID 96563295) has the molecular formula C15H20N4OS2 and a molecular weight of 336.49 g/mol. Its IUPAC name is (4S)-N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
PubChem CID96563295
Molecular FormulaC15H20N4OS2
Molecular Weight336.49 g/mol
Exact Mass336.11
IUPAC Name(4S)-N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
SMILESCN(C)c1ncc(CNC(=O)[C@H]2SCCc3sccc32)n1C
InChIInChI=1S/C15H20N4OS2/c1-18(2)15-17-9-10(19(15)3)8-16-14(20)13-11-4-6-21-12(11)5-7-22-13/h4,6,9,13H,5,7-8H2,1-3H3,(H,16,20)/t13-/m0/s1
InChIKeyVXCSWFWTCOZUPL-ZDUSSCGKSA-N
XLogP2.19
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide?
The IUPAC name of (4S)-N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide (CID 96563295) is (4S)-N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide.
What is the SMILES notation for (4S)-N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide?
The canonical SMILES for (4S)-N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide is CN(C)c1ncc(CNC(=O)[C@H]2SCCc3sccc32)n1C.
What is the InChIKey of (4S)-N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide?
The InChIKey is VXCSWFWTCOZUPL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N4OS2/c1-18(2)15-17-9-10(19(15)3)8-16-14(20)13-11-4-6-21-12(11)5-7-22-13/h4,6,9,13H,5,7-8H2,1-3H3,(H,16,20)/t13-/m0/s1.
What are the key properties of (4S)-N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide?
(4S)-N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide has a molecular weight of 336.49 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide is sourced from PubChem (CID 96563295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).